4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid

C18H21NO6 — CID 67738518

IUPAC4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid
SMILESCOc1c(C)c2c(c(N)c1CC=C(C(=O)O)C1CCOC1)C(=O)OC2
InChIInChI=1S/C18H21NO6/c1-9-13-8-25-18(22)14(13)15(19)12(16(9)23-2)4-3-11(17(20)21)10-5-6-24-7-10/h3,10H,4-8,19H2,1-2H3,(H,20,21)
InChIKeyOAYCHQBPHFPUGX-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.85
Rot. Bonds5

About 4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid

4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid (PubChem CID 67738518) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid
PubChem CID67738518
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid
SMILESCOc1c(C)c2c(c(N)c1CC=C(C(=O)O)C1CCOC1)C(=O)OC2
InChIInChI=1S/C18H21NO6/c1-9-13-8-25-18(22)14(13)15(19)12(16(9)23-2)4-3-11(17(20)21)10-5-6-24-7-10/h3,10H,4-8,19H2,1-2H3,(H,20,21)
InChIKeyOAYCHQBPHFPUGX-UHFFFAOYSA-N
XLogP1.85
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid?
The IUPAC name of 4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid (CID 67738518) is 4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid.
What is the SMILES notation for 4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid?
The canonical SMILES for 4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid is COc1c(C)c2c(c(N)c1CC=C(C(=O)O)C1CCOC1)C(=O)OC2.
What is the InChIKey of 4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid?
The InChIKey is OAYCHQBPHFPUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-9-13-8-25-18(22)14(13)15(19)12(16(9)23-2)4-3-11(17(20)21)10-5-6-24-7-10/h3,10H,4-8,19H2,1-2H3,(H,20,21).
What are the key properties of 4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid?
4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid has a molecular weight of 347.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-(oxolan-3-yl)but-2-enoic acid is sourced from PubChem (CID 67738518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).